1-ethyl-N-methyl-3-(2-methylpropyl)-N-[(1-phenylpyrrolidin-3-yl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 517496
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N(CC1CN(c2ccccc2)CC1)C
• Canonical SMILES: CCn1nc(cc1C(=O)N(CC1CCN(C1)c1ccccc1)C)CC(C)C
• InChI: InChI=1S/C22H32N4O/c1-5-26-21(14-19(23-26)13-17(2)3)22(27)24(4)15-18-11-12-25(16-18)20-9-7-6-8-10-20/h6-10,14,17-18H,5,11-13,15-16H2,1-4H3
• InChIKey: WBQCJMFGJNUOOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-methyl-3-(2-methylpropyl)-N-[(1-phenylpyrrolidin-3-yl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-N-methyl-5-(2-methylpropyl)-N-[(1-phenylpyrrolidin-3-yl)methyl]pyrazole-3-carboxamide
• 别名: 1-ethyl-3-isobutyl-N-methyl-N-[(1-phenyl-3-pyrrolidinyl)methyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Log P: 3.5149164
• 摩尔折射率: 122.8951 cm^3
• 极化性: 41.92114 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3633232
• LogD (pH = 7.4): 3.512638

Provided by Chembridge

• Log P: 2.4
• LOG S: -3.94
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 2
• 质子供体: 0